Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4080. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 15-Oct-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\TS_IRC_321G_100.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(forward,maxpoints=100,calcall) hf/3-21g geom=connectivity integ ral=grid=ultrafine ---------------------------------------------------------------------- 1/10=4,18=10,22=1,38=1,42=100,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,18=10,22=1,42=100,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2,75=-5,140=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,18=10,22=1,42=100,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.51908 -0.07613 -0.27772 H 1.6154 -0.10838 -1.35028 C 0.73027 1.08995 0.26243 H 0.7254 1.06634 1.34705 C 2.06648 -1.02222 0.45485 H 2.61404 -1.83358 0.01449 H 1.20591 2.01827 -0.0426 H 1.98708 -1.02757 1.52686 C -1.51904 -0.07692 0.27772 H -1.61535 -0.10927 1.35027 C -0.73083 1.08959 -0.26238 H -0.72595 1.06603 -1.347 C -2.06596 -1.02326 -0.4549 H -2.61311 -1.83492 -0.01457 H -1.20694 2.01765 0.04269 H -1.98655 -1.02852 -1.5269 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Rxn path following direction = Forward Maximum points per path = 100 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.519078 -0.076131 -0.277718 2 1 0 1.615401 -0.108383 -1.350279 3 6 0 0.730272 1.089954 0.262434 4 1 0 0.725401 1.066339 1.347052 5 6 0 2.066483 -1.022224 0.454849 6 1 0 2.614044 -1.833582 0.014487 7 1 0 1.205910 2.018269 -0.042595 8 1 0 1.987076 -1.027573 1.526857 9 6 0 -1.519039 -0.076920 0.277715 10 1 0 -1.615346 -0.109270 1.350274 11 6 0 -0.730829 1.089593 -0.262384 12 1 0 -0.725945 1.066031 -1.347003 13 6 0 -2.065961 -1.023258 -0.454896 14 1 0 -2.613107 -1.834917 -0.014571 15 1 0 -1.206941 2.017651 0.042687 16 1 0 -1.986551 -1.028518 -1.526904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077360 0.000000 3 C 1.507890 2.195520 0.000000 4 H 2.138934 3.073706 1.084886 0.000000 5 C 1.315826 2.072937 2.506747 2.637541 0.000000 6 H 2.091164 2.415820 3.486709 3.708402 1.073333 7 H 2.130697 2.529895 1.086758 1.751622 3.198849 8 H 2.093025 3.043183 2.768076 2.451249 1.074958 9 C 3.088472 3.532148 2.534014 2.736427 3.712269 10 H 3.532148 4.210785 2.850168 2.619382 3.897581 11 C 2.534014 2.850168 1.552498 2.170583 3.577590 12 H 2.736427 2.619382 2.170582 3.060121 3.924937 13 C 3.712270 3.897580 3.577589 3.924937 4.231398 14 H 4.498614 4.758709 4.450818 4.627844 4.772776 15 H 3.452211 3.798156 2.159098 2.517997 4.486204 16 H 3.841476 3.721814 3.882110 4.472441 4.511593 6 7 8 9 10 6 H 0.000000 7 H 4.101567 0.000000 8 H 1.824829 3.514335 0.000000 9 C 4.498614 3.452211 3.841476 0.000000 10 H 4.758710 3.798156 3.721815 1.077360 0.000000 11 C 4.450818 2.159098 3.882111 1.507891 2.195520 12 H 4.627844 2.517995 4.472441 2.138935 3.073706 13 C 4.772776 4.486203 4.511593 1.315826 2.072937 14 H 5.227232 5.425193 4.918281 2.091165 2.415820 15 H 5.425193 2.414358 4.655953 2.130697 2.529896 16 H 4.918281 4.655952 5.011504 2.093026 3.043183 11 12 13 14 15 11 C 0.000000 12 H 1.084886 0.000000 13 C 2.506746 2.637542 0.000000 14 H 3.486709 3.708403 1.073334 0.000000 15 H 1.086758 1.751621 3.198849 4.101568 0.000000 16 H 2.768076 2.451250 1.074958 1.824830 3.514335 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5321518 2.2750730 1.8234933 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2369859966 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.98D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722877. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691578369 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698792. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.54D-02 4.54D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 9.19D-04 6.26D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.48D-06 4.77D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.11D-08 3.25D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.44D-10 2.64D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.61D-12 1.60D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.23D-15 8.22D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.16956 -11.16932 -11.16858 -11.16838 -11.15421 Alpha occ. eigenvalues -- -11.15420 -1.09879 -1.04754 -0.97663 -0.86529 Alpha occ. eigenvalues -- -0.75725 -0.75501 -0.64812 -0.63606 -0.60050 Alpha occ. eigenvalues -- -0.59508 -0.55595 -0.51981 -0.50201 -0.47245 Alpha occ. eigenvalues -- -0.46663 -0.36019 -0.35703 Alpha virt. eigenvalues -- 0.19225 0.19376 0.28429 0.28988 0.30611 Alpha virt. eigenvalues -- 0.32734 0.33149 0.35857 0.36340 0.37605 Alpha virt. eigenvalues -- 0.38447 0.38618 0.43687 0.50320 0.52774 Alpha virt. eigenvalues -- 0.59480 0.61904 0.84928 0.89769 0.93256 Alpha virt. eigenvalues -- 0.94327 0.95040 1.01878 1.02723 1.05436 Alpha virt. eigenvalues -- 1.08895 1.09175 1.11824 1.12264 1.14754 Alpha virt. eigenvalues -- 1.19776 1.22825 1.28143 1.30643 1.34600 Alpha virt. eigenvalues -- 1.34963 1.37097 1.40117 1.40354 1.44198 Alpha virt. eigenvalues -- 1.46271 1.48949 1.62491 1.62996 1.66648 Alpha virt. eigenvalues -- 1.71650 1.77849 1.97616 2.18220 2.27666 Alpha virt. eigenvalues -- 2.48298 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.267902 0.398272 0.268849 -0.049948 0.548309 -0.051179 2 H 0.398272 0.462426 -0.041344 0.002264 -0.040427 -0.002170 3 C 0.268849 -0.041344 5.459648 0.391173 -0.078621 0.002621 4 H -0.049948 0.002264 0.391173 0.500303 0.001886 0.000054 5 C 0.548309 -0.040427 -0.078621 0.001886 5.185858 0.396277 6 H -0.051179 -0.002170 0.002621 0.000054 0.396277 0.467700 7 H -0.048454 -0.000442 0.387635 -0.023300 0.000916 -0.000063 8 H -0.054758 0.002328 -0.002003 0.002350 0.399826 -0.021811 9 C 0.001072 0.000144 -0.091712 -0.001502 0.000819 0.000007 10 H 0.000144 0.000013 -0.000210 0.001932 0.000025 0.000000 11 C -0.091711 -0.000210 0.246640 -0.041275 0.000742 -0.000071 12 H -0.001502 0.001932 -0.041276 0.002894 0.000118 0.000000 13 C 0.000819 0.000025 0.000742 0.000118 -0.000011 0.000009 14 H 0.000007 0.000000 -0.000071 0.000000 0.000009 0.000000 15 H 0.003914 -0.000032 -0.044727 -0.000988 -0.000048 0.000001 16 H 0.000060 0.000032 -0.000006 0.000006 0.000002 0.000000 7 8 9 10 11 12 1 C -0.048454 -0.054758 0.001072 0.000144 -0.091711 -0.001502 2 H -0.000442 0.002328 0.000144 0.000013 -0.000210 0.001932 3 C 0.387635 -0.002003 -0.091712 -0.000210 0.246640 -0.041276 4 H -0.023300 0.002350 -0.001502 0.001932 -0.041275 0.002894 5 C 0.000916 0.399826 0.000819 0.000025 0.000742 0.000118 6 H -0.000063 -0.021811 0.000007 0.000000 -0.000071 0.000000 7 H 0.504490 0.000067 0.003914 -0.000032 -0.044727 -0.000988 8 H 0.000067 0.471515 0.000060 0.000032 -0.000006 0.000006 9 C 0.003914 0.000060 5.267901 0.398272 0.268850 -0.049948 10 H -0.000032 0.000032 0.398272 0.462426 -0.041344 0.002264 11 C -0.044727 -0.000006 0.268850 -0.041344 5.459647 0.391173 12 H -0.000988 0.000006 -0.049948 0.002264 0.391173 0.500303 13 C -0.000048 0.000002 0.548309 -0.040427 -0.078621 0.001886 14 H 0.000001 0.000000 -0.051179 -0.002170 0.002621 0.000054 15 H -0.001540 0.000000 -0.048454 -0.000442 0.387635 -0.023300 16 H 0.000000 0.000000 -0.054758 0.002328 -0.002003 0.002350 13 14 15 16 1 C 0.000819 0.000007 0.003914 0.000060 2 H 0.000025 0.000000 -0.000032 0.000032 3 C 0.000742 -0.000071 -0.044727 -0.000006 4 H 0.000118 0.000000 -0.000988 0.000006 5 C -0.000011 0.000009 -0.000048 0.000002 6 H 0.000009 0.000000 0.000001 0.000000 7 H -0.000048 0.000001 -0.001540 0.000000 8 H 0.000002 0.000000 0.000000 0.000000 9 C 0.548309 -0.051179 -0.048454 -0.054758 10 H -0.040427 -0.002170 -0.000442 0.002328 11 C -0.078621 0.002621 0.387635 -0.002003 12 H 0.001886 0.000054 -0.023300 0.002350 13 C 5.185858 0.396277 0.000916 0.399826 14 H 0.396277 0.467701 -0.000063 -0.021811 15 H 0.000916 -0.000063 0.504490 0.000067 16 H 0.399826 -0.021811 0.000067 0.471514 Mulliken charges: 1 1 C -0.191796 2 H 0.217190 3 C -0.457338 4 H 0.214035 5 C -0.415680 6 H 0.208624 7 H 0.222571 8 H 0.202394 9 C -0.191797 10 H 0.217190 11 C -0.457338 12 H 0.214035 13 C -0.415679 14 H 0.208623 15 H 0.222571 16 H 0.202394 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.025393 3 C -0.020732 5 C -0.004662 9 C 0.025393 11 C -0.020731 13 C -0.004662 APT charges: 1 1 C -0.480166 2 H 0.423396 3 C -0.914510 4 H 0.382125 5 C -0.903126 6 H 0.595986 7 H 0.501434 8 H 0.394863 9 C -0.480167 10 H 0.423396 11 C -0.914510 12 H 0.382125 13 C -0.903126 14 H 0.595985 15 H 0.501434 16 H 0.394863 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.056770 3 C -0.030952 5 C 0.087722 9 C -0.056771 11 C -0.030951 13 C 0.087722 Electronic spatial extent (au): = 723.6664 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.3630 Z= 0.0000 Tot= 0.3630 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.9480 YY= -38.1936 ZZ= -36.3213 XY= -0.0009 XZ= -0.5903 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1270 YY= 0.6274 ZZ= 2.4997 XY= -0.0009 XZ= -0.5903 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0059 YYY= 0.6035 ZZZ= -0.0001 XYY= -0.0040 XXY= -7.6795 XXZ= 0.0003 XZZ= 0.0003 YZZ= -1.1674 YYZ= -0.0004 XYZ= -0.9357 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -680.1080 YYYY= -258.8169 ZZZZ= -99.8238 XXXY= -0.0719 XXXZ= -38.0301 YYYX= -0.0341 YYYZ= -0.0104 ZZZX= -28.6800 ZZZY= -0.0094 XXYY= -131.7592 XXZZ= -117.7473 YYZZ= -63.0282 XXYZ= -0.0041 YYXZ= -11.5276 ZZXY= -0.0138 N-N= 2.192369859966D+02 E-N=-9.767353068628D+02 KE= 2.312753381482D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 36.607 -0.004 52.561 4.465 0.001 52.011 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000154500 -0.000370216 0.000098373 2 1 -0.000028421 -0.000064072 0.000328653 3 6 0.000016872 0.000000432 -0.000032085 4 1 0.000009060 0.000001744 -0.000039387 5 6 0.000027906 0.000378598 0.000028680 6 1 0.000012693 0.000007452 0.000028827 7 1 -0.000015113 -0.000030093 -0.000000374 8 1 0.000039861 0.000076270 -0.000340152 9 6 -0.000154295 -0.000369767 -0.000099005 10 1 0.000028484 -0.000064092 -0.000328340 11 6 -0.000016706 0.000000244 0.000032281 12 1 -0.000009175 0.000001566 0.000039329 13 6 -0.000028367 0.000377729 -0.000028262 14 1 -0.000012493 0.000007895 -0.000029058 15 1 0.000015084 -0.000030034 0.000000500 16 1 -0.000039891 0.000076344 0.000340020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000378598 RMS 0.000152222 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** WARNING: NO IMAGINARY FREQUENCIES AT TS! Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.1558 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.518023 -0.080029 -0.276887 2 1 0 1.603720 -0.121535 -1.350113 3 6 0 0.730701 1.088221 0.260883 4 1 0 0.728200 1.068110 1.345605 5 6 0 2.077203 -1.016935 0.458785 6 1 0 2.624021 -1.829790 0.020269 7 1 0 1.206447 2.015251 -0.048030 8 1 0 2.008765 -1.012850 1.531663 9 6 0 -1.517981 -0.080818 0.276883 10 1 0 -1.603657 -0.122416 1.350108 11 6 0 -0.731257 1.087860 -0.260834 12 1 0 -0.728745 1.067800 -1.345556 13 6 0 -2.076684 -1.017974 -0.458832 14 1 0 -2.623086 -1.831130 -0.020353 15 1 0 -1.207477 2.014632 0.048122 16 1 0 -2.008249 -1.013805 -1.531709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077442 0.000000 3 C 1.507939 2.195673 0.000000 4 H 2.138813 3.073871 1.084911 0.000000 5 C 1.315936 2.073172 2.506773 2.636981 0.000000 6 H 2.091219 2.416009 3.486738 3.707894 1.073331 7 H 2.130646 2.533594 1.086806 1.751575 3.195188 8 H 2.093283 3.043540 2.768181 2.450481 1.075066 9 C 3.086095 3.520482 2.534459 2.739988 3.719510 10 H 3.520481 4.192667 2.846275 2.618192 3.891446 11 C 2.534459 2.846275 1.552260 2.170496 3.582661 12 H 2.739988 2.618192 2.170495 3.060235 3.933842 13 C 3.719511 3.891447 3.582661 3.933842 4.254034 14 H 4.503437 4.749407 4.455288 4.637085 4.794289 15 H 3.452765 3.797512 2.158712 2.515196 4.488671 16 H 3.857604 3.724975 3.890212 4.483465 4.544556 6 7 8 9 10 6 H 0.000000 7 H 4.098600 0.000000 8 H 1.824895 3.508352 0.000000 9 C 4.503436 3.452765 3.857602 0.000000 10 H 4.749406 3.797512 3.724973 1.077442 0.000000 11 C 4.455288 2.158712 3.890211 1.507940 2.195673 12 H 4.637084 2.515195 4.483465 2.138815 3.073872 13 C 4.794290 4.488671 4.544556 1.315936 2.073171 14 H 5.247265 5.427775 4.953017 2.091219 2.416009 15 H 5.427774 2.415838 4.659480 2.130647 2.533595 16 H 4.953019 4.659480 5.051796 2.093283 3.043540 11 12 13 14 15 11 C 0.000000 12 H 1.084911 0.000000 13 C 2.506773 2.636982 0.000000 14 H 3.486739 3.707895 1.073332 0.000000 15 H 1.086805 1.751575 3.195188 4.098600 0.000000 16 H 2.768181 2.450482 1.075066 1.824895 3.508352 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5593252 2.2618643 1.8177512 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.1515228903 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.95D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\TS_IRC_321G_100.chk" B after Tr= 0.000000 0.000168 0.000000 Rot= 1.000000 0.000000 -0.000133 0.000000 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722877. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691598932 A.U. after 10 cycles NFock= 10 Conv=0.12D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698792. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.54D-02 4.54D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 9.32D-04 6.29D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.68D-06 4.81D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.13D-08 3.30D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.45D-10 2.67D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.61D-12 1.60D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.22D-15 8.28D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000203625 -0.000428307 0.000122278 2 1 -0.000023982 -0.000068761 0.000400449 3 6 0.000016584 0.000011242 -0.000025478 4 1 0.000008784 0.000000983 -0.000045821 5 6 -0.000049538 0.000429398 -0.000000394 6 1 0.000009860 0.000006764 0.000030354 7 1 -0.000018149 -0.000033819 0.000002914 8 1 0.000031752 0.000082604 -0.000417653 9 6 -0.000203396 -0.000427888 -0.000122914 10 1 0.000024047 -0.000068781 -0.000400145 11 6 -0.000016423 0.000011056 0.000025676 12 1 -0.000008899 0.000000805 0.000045763 13 6 0.000049057 0.000428576 0.000000814 14 1 -0.000009659 0.000007208 -0.000030585 15 1 0.000018123 -0.000033758 -0.000002788 16 1 -0.000031785 0.000082679 0.000417531 ------------------------------------------------------------------- Cartesian Forces: Max 0.000429398 RMS 0.000180245 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 1 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000081 at pt 63 Maximum DWI gradient std dev = 0.198083339 at pt 62 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15366 NET REACTION COORDINATE UP TO THIS POINT = 0.15366 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001280 Calculation of FORWARD path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -231.691578 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 0.00000 0.00000 2 -0.00002 0.15366 -------------------------------------------------------------------------- Total number of points: 1 Total number of gradient calculations: 2 Total number of Hessian calculations: 2 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.518023 -0.080029 -0.276887 2 1 0 1.603720 -0.121535 -1.350113 3 6 0 0.730701 1.088221 0.260883 4 1 0 0.728200 1.068110 1.345605 5 6 0 2.077203 -1.016935 0.458785 6 1 0 2.624021 -1.829790 0.020269 7 1 0 1.206447 2.015251 -0.048030 8 1 0 2.008765 -1.012850 1.531663 9 6 0 -1.517981 -0.080818 0.276883 10 1 0 -1.603657 -0.122416 1.350108 11 6 0 -0.731257 1.087860 -0.260834 12 1 0 -0.728745 1.067800 -1.345556 13 6 0 -2.076684 -1.017974 -0.458832 14 1 0 -2.623086 -1.831130 -0.020353 15 1 0 -1.207477 2.014632 0.048122 16 1 0 -2.008249 -1.013805 -1.531709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077442 0.000000 3 C 1.507939 2.195673 0.000000 4 H 2.138813 3.073871 1.084911 0.000000 5 C 1.315936 2.073172 2.506773 2.636981 0.000000 6 H 2.091219 2.416009 3.486738 3.707894 1.073331 7 H 2.130646 2.533594 1.086806 1.751575 3.195188 8 H 2.093283 3.043540 2.768181 2.450481 1.075066 9 C 3.086095 3.520482 2.534459 2.739988 3.719510 10 H 3.520481 4.192667 2.846275 2.618192 3.891446 11 C 2.534459 2.846275 1.552260 2.170496 3.582661 12 H 2.739988 2.618192 2.170495 3.060235 3.933842 13 C 3.719511 3.891447 3.582661 3.933842 4.254034 14 H 4.503437 4.749407 4.455288 4.637085 4.794289 15 H 3.452765 3.797512 2.158712 2.515196 4.488671 16 H 3.857604 3.724975 3.890212 4.483465 4.544556 6 7 8 9 10 6 H 0.000000 7 H 4.098600 0.000000 8 H 1.824895 3.508352 0.000000 9 C 4.503436 3.452765 3.857602 0.000000 10 H 4.749406 3.797512 3.724973 1.077442 0.000000 11 C 4.455288 2.158712 3.890211 1.507940 2.195673 12 H 4.637084 2.515195 4.483465 2.138815 3.073872 13 C 4.794290 4.488671 4.544556 1.315936 2.073171 14 H 5.247265 5.427775 4.953017 2.091219 2.416009 15 H 5.427774 2.415838 4.659480 2.130647 2.533595 16 H 4.953019 4.659480 5.051796 2.093283 3.043540 11 12 13 14 15 11 C 0.000000 12 H 1.084911 0.000000 13 C 2.506773 2.636982 0.000000 14 H 3.486739 3.707895 1.073332 0.000000 15 H 1.086805 1.751575 3.195188 4.098600 0.000000 16 H 2.768181 2.450482 1.075066 1.824895 3.508352 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5593252 2.2618643 1.8177512 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.16966 -11.16942 -11.16862 -11.16842 -11.15426 Alpha occ. eigenvalues -- -11.15425 -1.09880 -1.04759 -0.97669 -0.86523 Alpha occ. eigenvalues -- -0.75740 -0.75500 -0.64788 -0.63607 -0.60040 Alpha occ. eigenvalues -- -0.59560 -0.55564 -0.52030 -0.50173 -0.47263 Alpha occ. eigenvalues -- -0.46657 -0.36017 -0.35709 Alpha virt. eigenvalues -- 0.19275 0.19329 0.28421 0.28954 0.30617 Alpha virt. eigenvalues -- 0.32695 0.33142 0.35934 0.36260 0.37610 Alpha virt. eigenvalues -- 0.38431 0.38651 0.43724 0.50285 0.52776 Alpha virt. eigenvalues -- 0.59454 0.61904 0.84888 0.89887 0.93246 Alpha virt. eigenvalues -- 0.94386 0.95001 1.01853 1.02670 1.05402 Alpha virt. eigenvalues -- 1.08894 1.09167 1.11872 1.12260 1.14760 Alpha virt. eigenvalues -- 1.19774 1.22856 1.28110 1.30636 1.34591 Alpha virt. eigenvalues -- 1.34973 1.37112 1.40141 1.40346 1.44185 Alpha virt. eigenvalues -- 1.46272 1.48907 1.62457 1.62975 1.66558 Alpha virt. eigenvalues -- 1.71786 1.77717 1.97619 2.18328 2.27371 Alpha virt. eigenvalues -- 2.48357 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.267621 0.398226 0.268574 -0.050022 0.548438 -0.051175 2 H 0.398226 0.462289 -0.041346 0.002264 -0.040367 -0.002168 3 C 0.268574 -0.041346 5.459587 0.391173 -0.078553 0.002622 4 H -0.050022 0.002264 0.391173 0.500403 0.001899 0.000054 5 C 0.548438 -0.040367 -0.078553 0.001899 5.186069 0.396276 6 H -0.051175 -0.002168 0.002622 0.000054 0.396276 0.467645 7 H -0.048519 -0.000403 0.387640 -0.023288 0.000864 -0.000063 8 H -0.054766 0.002325 -0.001996 0.002351 0.399819 -0.021814 9 C 0.001204 0.000148 -0.091529 -0.001470 0.000802 0.000007 10 H 0.000148 0.000013 -0.000233 0.001939 0.000029 0.000000 11 C -0.091529 -0.000233 0.246854 -0.041261 0.000756 -0.000071 12 H -0.001470 0.001939 -0.041262 0.002896 0.000112 0.000000 13 C 0.000802 0.000029 0.000756 0.000112 -0.000023 0.000008 14 H 0.000007 0.000000 -0.000071 0.000000 0.000008 0.000000 15 H 0.003915 -0.000031 -0.044780 -0.001025 -0.000048 0.000001 16 H 0.000054 0.000032 -0.000005 0.000005 0.000001 0.000000 7 8 9 10 11 12 1 C -0.048519 -0.054766 0.001204 0.000148 -0.091529 -0.001470 2 H -0.000403 0.002325 0.000148 0.000013 -0.000233 0.001939 3 C 0.387640 -0.001996 -0.091529 -0.000233 0.246854 -0.041262 4 H -0.023288 0.002351 -0.001470 0.001939 -0.041261 0.002896 5 C 0.000864 0.399819 0.000802 0.000029 0.000756 0.000112 6 H -0.000063 -0.021814 0.000007 0.000000 -0.000071 0.000000 7 H 0.504433 0.000068 0.003915 -0.000031 -0.044780 -0.001025 8 H 0.000068 0.471598 0.000054 0.000032 -0.000005 0.000005 9 C 0.003915 0.000054 5.267620 0.398226 0.268574 -0.050022 10 H -0.000031 0.000032 0.398226 0.462288 -0.041346 0.002264 11 C -0.044780 -0.000005 0.268574 -0.041346 5.459587 0.391173 12 H -0.001025 0.000005 -0.050022 0.002264 0.391173 0.500403 13 C -0.000048 0.000001 0.548438 -0.040367 -0.078553 0.001899 14 H 0.000001 0.000000 -0.051175 -0.002168 0.002622 0.000054 15 H -0.001525 0.000000 -0.048519 -0.000403 0.387639 -0.023288 16 H 0.000000 0.000000 -0.054765 0.002325 -0.001996 0.002351 13 14 15 16 1 C 0.000802 0.000007 0.003915 0.000054 2 H 0.000029 0.000000 -0.000031 0.000032 3 C 0.000756 -0.000071 -0.044780 -0.000005 4 H 0.000112 0.000000 -0.001025 0.000005 5 C -0.000023 0.000008 -0.000048 0.000001 6 H 0.000008 0.000000 0.000001 0.000000 7 H -0.000048 0.000001 -0.001525 0.000000 8 H 0.000001 0.000000 0.000000 0.000000 9 C 0.548438 -0.051175 -0.048519 -0.054765 10 H -0.040367 -0.002168 -0.000403 0.002325 11 C -0.078553 0.002622 0.387639 -0.001996 12 H 0.001899 0.000054 -0.023288 0.002351 13 C 5.186069 0.396276 0.000864 0.399819 14 H 0.396276 0.467645 -0.000063 -0.021814 15 H 0.000864 -0.000063 0.504433 0.000068 16 H 0.399819 -0.021814 0.000068 0.471598 Mulliken charges: 1 1 C -0.191508 2 H 0.217283 3 C -0.457431 4 H 0.213970 5 C -0.416081 6 H 0.208678 7 H 0.222762 8 H 0.202327 9 C -0.191508 10 H 0.217283 11 C -0.457431 12 H 0.213970 13 C -0.416081 14 H 0.208677 15 H 0.222762 16 H 0.202327 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.025775 3 C -0.020698 5 C -0.005076 9 C 0.025775 11 C -0.020698 13 C -0.005076 APT charges: 1 1 C -0.479517 2 H 0.421302 3 C -0.914378 4 H 0.382411 5 C -0.904326 6 H 0.596063 7 H 0.501241 8 H 0.397203 9 C -0.479518 10 H 0.421303 11 C -0.914378 12 H 0.382411 13 C -0.904325 14 H 0.596062 15 H 0.501241 16 H 0.397204 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.058215 3 C -0.030726 5 C 0.088941 9 C -0.058215 11 C -0.030725 13 C 0.088941 Electronic spatial extent (au): = 725.4540 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.3657 Z= 0.0000 Tot= 0.3657 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.9321 YY= -38.2254 ZZ= -36.3108 XY= -0.0009 XZ= -0.5264 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1093 YY= 0.5973 ZZ= 2.5120 XY= -0.0009 XZ= -0.5264 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0060 YYY= 0.6528 ZZZ= -0.0001 XYY= -0.0041 XXY= -7.7823 XXZ= 0.0003 XZZ= 0.0002 YZZ= -1.1571 YYZ= -0.0004 XYZ= -0.9105 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -683.6544 YYYY= -257.6450 ZZZZ= -99.9981 XXXY= -0.0726 XXXZ= -38.1009 YYYX= -0.0346 YYYZ= -0.0106 ZZZX= -29.2053 ZZZY= -0.0095 XXYY= -132.1107 XXZZ= -118.2334 YYZZ= -62.9066 XXYZ= -0.0040 YYXZ= -11.8392 ZZXY= -0.0140 N-N= 2.191515228903D+02 E-N=-9.765612271785D+02 KE= 2.312739019965D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 36.823 -0.004 52.251 4.808 0.001 52.108 This type of calculation cannot be archived. Where a calculator on the ENIAC is equipped with 18,000 vacuum tubes and weighs 30 tons, computers inthe future may have only 1,000 vacuum tubes and weigh only 1 1/2 tons. ---Popular Mechanics, March 1949 Job cpu time: 0 days 0 hours 0 minutes 18.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 15 13:49:45 2015.